6-(tritylamino)hexyl 4-methylbenzenesulfonate

C32H35NO3S — CID 11562580

IUPAC6-(tritylamino)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H35NO3S/c1-27-21-23-31(24-22-27)37(34,35)36-26-14-3-2-13-25-33-32(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-24,33H,2-3,13-14,25-26H2,1H3
InChIKeyNKQISFHSSRVOJW-UHFFFAOYSA-N
MW513.70 g/mol
LogP6.84
Rot. Bonds13

About 6-(tritylamino)hexyl 4-methylbenzenesulfonate

6-(tritylamino)hexyl 4-methylbenzenesulfonate (PubChem CID 11562580) has the molecular formula C32H35NO3S and a molecular weight of 513.70 g/mol. Its IUPAC name is 6-(tritylamino)hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-(tritylamino)hexyl 4-methylbenzenesulfonate
PubChem CID11562580
Molecular FormulaC32H35NO3S
Molecular Weight513.70 g/mol
Exact Mass513.23
IUPAC Name6-(tritylamino)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H35NO3S/c1-27-21-23-31(24-22-27)37(34,35)36-26-14-3-2-13-25-33-32(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-24,33H,2-3,13-14,25-26H2,1H3
InChIKeyNKQISFHSSRVOJW-UHFFFAOYSA-N
XLogP6.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
4-[3-(3-trityloxypropoxy)propoxy]butyl 4-methylbenzenesulfonate
CID 140899110
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 86759933
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
CID 154413682
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
CID 159627288
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457

Frequently Asked Questions

What is the IUPAC name of 6-(tritylamino)hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-(tritylamino)hexyl 4-methylbenzenesulfonate (CID 11562580) is 6-(tritylamino)hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-(tritylamino)hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-(tritylamino)hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(tritylamino)hexyl 4-methylbenzenesulfonate?
The InChIKey is NKQISFHSSRVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3S/c1-27-21-23-31(24-22-27)37(34,35)36-26-14-3-2-13-25-33-32(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,15-24,33H,2-3,13-14,25-26H2,1H3.
What are the key properties of 6-(tritylamino)hexyl 4-methylbenzenesulfonate?
6-(tritylamino)hexyl 4-methylbenzenesulfonate has a molecular weight of 513.70 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tritylamino)hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11562580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).